1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C24H22FN5O2 — CID 24668547

IUPAC1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)cc1F
InChIInChI=1S/C24H22FN5O2/c1-16-7-8-18(12-21(16)25)23(31)26-9-10-27-24(32)20-11-19-14-29-30(22(19)28-13-20)15-17-5-3-2-4-6-17/h2-8,11-14H,9-10,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyQFQKJIYIEHJWNZ-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.09
Rot. Bonds7

About 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 24668547) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID24668547
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)cc1F
InChIInChI=1S/C24H22FN5O2/c1-16-7-8-18(12-21(16)25)23(31)26-9-10-27-24(32)20-11-19-14-29-30(22(19)28-13-20)15-17-5-3-2-4-6-17/h2-8,11-14H,9-10,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyQFQKJIYIEHJWNZ-UHFFFAOYSA-N
XLogP3.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 24668547) is 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(C(=O)NCCNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)cc1F.
What is the InChIKey of 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QFQKJIYIEHJWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-16-7-8-18(12-21(16)25)23(31)26-9-10-27-24(32)20-11-19-14-29-30(22(19)28-13-20)15-17-5-3-2-4-6-17/h2-8,11-14H,9-10,15H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 24668547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).